2-Methoxy-4-Methylphenol (HCID 7144)

概要

2-Methoxy-4-methylphenol is a member of phenols and a member of methoxybenzenes.

名称と識別子

優先名称: 2-Methoxy-4-Methylphenol
IUPAC: 2-methoxy-4-methylphenol
現地名: 2-メトキシ-4-メチルフェノール
英語名: 2-Methoxy-4-methylphenol
分子式: C8H10O2
分子量: 138.16

名称と別名

2-METHOXY-4-METHYLPHENOL93-51-6CreosolPhenol, 2-methoxy-4-methyl-4-Methyl guaiacolp-Methylguaiacolp-Creosol2-Methoxy-4-cresol4-Methyl-2-methoxyphenolp-Cresol, 2-methoxy-3-Methoxy-4-hydroxytoluene4-Hydroxy-3-methoxytoluene

名称をさらに表示

2-メトキシ-4-メチルフェノール2-メトキシ-p-クレゾール4-メチルグアイアコールグアイアシルメタン4-メチルグアヤコール4-メチル-2-メトキシフェノールクレオソールクレオゾール2‐メトキシ‐4‐メチルフェノール2-メトキシ-4-クレゾール4?メチルグアヤコール4-METHYLGUAIACOLFEMA 26712-METHOXY-P-CRESOLVALSPICEMETHYL GUAIACOL

4-Hydroxy-3-methoxy-1-methylbenzeneFEMA No. 2671DTXSID6047105W9GW1KZG6NNSC-4969DTXCID4027105NSC4969RefChem:128445

データベース識別子

CAS: 93-51-6
PubChem CID: 7144
DTXSID: DTXSID6047105
ChEMBL: CHEMBL3182715
ChEBI: CHEBI:89886
UNII: W9GW1KZG6N
EC Number: 202-252-9
Nikkaji: J1.175D

物性

構造計算による物性

XLogP: 1.3
極性表面積: 29.5 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 103

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (2-Methoxy-4-methylphenol) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.089-1.096

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

slightly soluble in water

miscible (in ethanol)

物理化学的性質

融点: 5 °C · 5 °C (lit.)
沸点: 221 · 221-222 °C (lit.)
比重(密度): 1.092 g/mL · 1.092 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.537(lit.)
FEMA: 2671 · 2671 | 2-METHOXY-4-METHYLPHENOL
闪点: 211 °F · 211 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（少量）、メタノール（少量）
外見: 液体
酸解離定数(Pka): 10.27 · 10.27±0.18(Predicted)
比重: 1.091 · 1.091.092
色: 無色～淡黄色
臭い (Odor): 10 %。スパイシー · ジプロピレングリコール中10.00%。スパイシークローブバニラフェノール薬用レザーウッディスモーキーバーント
においのタイプ: 辛い
由来生物: synthetic
水溶解度: 水にわずかに溶ける。
Merck: 14 · 14,2571
JECFA Number: 715 · 715
BRN: 1862340 · 1862340
Henry's Law Constant: 7.7 · 7.7×100 mol/(m3Pa) at 25℃, Sagebiel et al. (1992)
Dielectric constant: 11 · 11.0
化粧品成分の機能: 香料
InChI: 1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
InChIKey: PETRWTHZSKVLRE-UHFFFAOYSA-N
SMILES: COc1cc(C)ccc1O
LogP: 1.65 · 1.65
CAS データベース: 93 · 93-51-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · Phenol, 2-methoxy-4-methyl-(93-51-6)
EPAの化学物質情報: 2 · Phenol, 2-methoxy-4-methyl- (93-51-6)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 0.2% (3 of 1728) of reports.

Warning

H302 (99.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1728 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: Phenol, 2-methoxy-4-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 22-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25111

2-Methoxy-4-methylphenol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (99.8%)

安全データ

F: 10
wgk: 3
tsca: TSCA listed
rtecs: GP1755000
ridadr: 2810
hs_code: 29095090
risk_code: 22-36/37/38
化審法: (3)-607, (3)-635
消防法: 危-4-3-III
hazard_code: Xn,Xi
safety_code: 26-36-24/25
hazard_class: 6.1(a)
packing_group: II
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

IFRA Fragrance Standards · 6 件

2-Methoxy-4-methylphenol

Creosol; p-Creosol; p-Cresol, 2-methoxy-; Homoguaiacol; 1-Hydroxy-2-methoxy-4-methylbenzene; 4-Hydroxy-3-methoxytoluene; 2-Methoxy-p-cresol; 3-Methoxy-4-hydroxytoluene; 4-Methylguaiacol; p-Methylguaiacol; 4-Methyl-2-methoxyphenol; Phenol, 2-methoxy-4-methyl-; Valspice (commercial name)

IFRA_STD_058.pdf

49

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Household ProductsInformation on 1 consumer products that contain 2-Methoxy-P-Cresol in the following categories is provided:

Use Classification · 6 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationPhenol, 2-methoxy-4-methyl-: ACTIVE

Restriction Limits in the Finished Product (%) · 6 件

0.0085 [Products applied to the lips]

0.0025 [Products applied to the axillae]

0.051 [Products applied to the face/body using fingertips]

0.047 [Products related to fine fragrances]

0.012 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.012 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

応用分野 · 5 件

用途有機合成原料。

説明2-Methoxy-4-methylphenol has a characteristic aromatic odor (sweet, spicy, slightly vanilla-like) and a somewhat bitter taste (vanilla-like). May be prepared by methylation of homopyrocatechin using dimethyl sulfate and alkali; also by hydrogenation of vanillin.

天然物の起源Occurs in beechwood tar; also identified in the essential oils of ylang-ylang, jasmine and anise seeds; it is one of the active constituents of creosote. Reported found in Gruyere cheese, smoked fish, cured pork, beer, rum, bourbon whiskey, malt and Scotch whiskey, sherry, white and red wine, cocoa, coffee, tea, mushrooms, mango, pear brandy, malt, wort, dried bonito, Bourbon vanilla, cuttlefish and green maté.

使用2-Methoxy-4-methylphenol is used for blending baking and smoked food flavors. Excellent additive and modifier in artificial Ylang-Ylang, Cassie-bases, Jasmin bases, Lily, Gardenia, etc. Finds use in flavor compositions for imitation Vanilla, Clove, various fruit compositions, Rum flavors, etc. and in Nut-Nougat flavor bases. Concentration will be about 0.02 to 1 ppm in the finished consumer product. In beverages, however, it may be as high as 10 to 20 ppm.

一般的な説明2-Methoxy-4-methylphenol is the major component of black-ripe table olive aroma. It is the major anti-inflammatory compound in bamboo vinegar. Kinetics of reaction of 2-methoxy-4-methylphenol with chlorine atoms was studied.

調製方法 · 2 件

With three distinct oxygenated functional groups (aldehyde, ether, and hydroxyl), VAN can undergo selective hydrodeoxygenation to produce 2- methoxy-4-methylphenol (MMP), a promising candidate for future biofuel applications and its use in fragrances and intermediate in pharmaceutical synthesis. Kumar et al. developed stable, cost-effective Ni nanoparticles supported on montmorillonite (MMT) clay, which was synthesized for eco-friendly, alcohol-mediated catalytic transfer hydrodeoxygenation of VAN to MMP. The Ni(10%)/MMT catalyst achieved >99% VAN conversion and 95.2% MMP selectivity using isopropanol (IPA) as a solvent and hydrogen donor[1].

製造方法By methylation of homopyrocatechin using dimethyl sulfate and alkali; also by hydrogenation of vanillin.